Hexenyl valerate, (3Z)-
PubChem CID: 5367682
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| Compound Synonyms | 35852-46-1, cis-3-Hexenyl valerate, cis-3-Hexenyl pentanoate, (Z)-3-Hexenyl valerate, Z-3-Hexenyl valerate, cis-3-Hexenyl N-valerate, (Z)-Hex-3-enyl valerate, Pentanoic acid, (3Z)-3-hexen-1-yl ester, Hexenyl valerate, (3Z)-, N-Valeric Acid Cis-3-Hexen-1-YL Ester, [(Z)-hex-3-enyl] pentanoate, Pentanoic acid, (3Z)-3-hexenyl ester, Pentanoic acid, 3-hexenyl ester, (Z)-, (3Z)-hex-3-en-1-yl pentanoate, FLC67L4NLM, (3Z)-hexenyl valerate, EINECS 252-761-5, (Z)-3-Hexenyl pentanoate, Valeric acid, 3-hexenyl ester, (Z)-, (3Z)-3-Hexenyl pentanoate, (Z)-Hex-3-en-1-yl pentanoate, FEMA NO. 3936, (Z)-3-Hexen-1-ol, pentanoate, DTXSID40885636, 3-HEXENYL VALERATE, CIS-, CIS-HEX-3-EN-1-YL PENTANOATE, (Z)-3-HEXENYL VALERATE [FHFI], Neopentyl ethylphosphonofluoridoate, UNII-FLC67L4NLM, 2,2-Dimethylpropyl ethylphosphonofluoridate, SCHEMBL808525, (Z)-Hex-3-en-1-ylpentanoate, FEMA 3936, 3-Hexenyl ester(Z)-Valeric acid, CHEBI:172066, DTXCID401025001, 3-Hexenyl ester(Z)-Pentanoic acid, n-Valeric acid cis-3-hexenyl ester, LMFA07010807, NS00089102, Q27278050 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCC=O)OCC/C=CCC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient. Constituent of Spanish oregano (Coridothymus capitatus), tabasco pepper (Capsicum frutescens). cis-3-Hexenyl pentanoate is found in herbs and spices. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-3-enyl] pentanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XPFTVTFOOTVHIA-ALCCZGGFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.526 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.191 |
| Synonyms | (3Z)-3-Hexenyl pentanoate, (E)-3-Hexen-1-ol, pentanoate, (E)-Hex-3-enyl valerate, (Z)-3-Hexen-1-ol, pentanoate, (Z)-3-hexenyl pentanoate, (Z)-3-Hexenyl valerate, (Z)-Hex-3-enyl valerate, 2,2-Dimethylpropyl ethylonofluoridate, 2,2-Dimethylpropyl ethylphosphonofluoridate, 3-Hexenyl ester(Z)-pentanoic acid, 3-Hexenyl ester(Z)-valeric acid, cis-3-Hexenyl N-valerate, cis-3-Hexenyl pentanoate, cis-3-Hexenyl valerate, FEMA 3936, Neopentyl ethylonofluoridoate, Neopentyl ethylphosphonofluoridoate, Pentanoic acid, (3Z)-3-hexen-1-yl ester, Pentanoic acid, (3Z)-3-hexenyl ester, Pentanoic acid, 3-hexenyl ester, (Z)-, Valeric acid, 3-hexenyl ester, (Z)-, Z-3-Hexenyl valerate, cis-3-Hexenyl pentanoic acid, (e)-3-Hexen-1-ol, pentanoate, (e)-Hex-3-enyl valerate, (Z)-3-Hexenyl pentanoate, cis-3-hexenyl valerate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | Hexenyl valerate, (3Z)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5083298 |
| Inchi | InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5- |
| Smiles | CCCCC(=O)OCC/C=C\CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643593 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895210 - 4. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all